###menaquinone, the carbon tail goes up to C45 -Agnes

CONFLIST 7MQ        7MQBK 7MQ01 7MQ-1

NATOM    7MQBK      30
NATOM    7MQ01      33
NATOM    7MQ-1      33


IATOM    7MQBK  C16 0
IATOM    7MQBK  C17 1
IATOM    7MQBK  C18 2
IATOM    7MQBK  C19 3
IATOM    7MQBK  C20 4
IATOM    7MQBK  C21 5
IATOM    7MQBK  C22 6
IATOM    7MQBK  C23 7
IATOM    7MQBK  C24 8
IATOM    7MQBK  C25 9
IATOM    7MQBK  C26 10
IATOM    7MQBK  C27 11
IATOM    7MQBK  C28 12
IATOM    7MQBK  C29 13
IATOM    7MQBK  C30 14
IATOM    7MQBK  C31 15
IATOM    7MQBK  C32 16
IATOM    7MQBK  C33 17
IATOM    7MQBK  C34 18
IATOM    7MQBK  C35 19
IATOM    7MQBK  C36 20
IATOM    7MQBK  C37 21
IATOM    7MQBK  C38 22
IATOM    7MQBK  C39 23
IATOM    7MQBK  C40 24
IATOM    7MQBK  C41 25
IATOM    7MQBK  C42 26
IATOM    7MQBK  C43 27
IATOM    7MQBK  C44 28
IATOM    7MQBK  C45 29
IATOM    7MQ01  C1  0
IATOM    7MQ01  O1  1
IATOM    7MQ01  C2  2
IATOM    7MQ01  C3M 3
IATOM    7MQ01  C3  4
IATOM    7MQ01  C4  5
IATOM    7MQ01  O4  6
IATOM    7MQ01  C5  7
IATOM    7MQ01  C6  8
IATOM    7MQ01  C7  9
IATOM    7MQ01  C8  10
IATOM    7MQ01  C9  11
IATOM    7MQ01  C10 12
IATOM    7MQ01  C11 13
IATOM    7MQ01  C12 14
IATOM    7MQ01  C13 15
IATOM    7MQ01  C14 16
IATOM    7MQ01  C15 17
IATOM    7MQ01 1H3M 18
IATOM    7MQ01 2H3M 19
IATOM    7MQ01 3H3M 20
IATOM    7MQ01  H6  21
IATOM    7MQ01  H7  22
IATOM    7MQ01  H8  23
IATOM    7MQ01  H9  24
IATOM    7MQ01 1H11 25
IATOM    7MQ01 2H11 26
IATOM    7MQ01  H12 27
IATOM    7MQ01 1H14 28
IATOM    7MQ01 2H14 29
IATOM    7MQ01 3H14 30
IATOM    7MQ01 1H15 31
IATOM    7MQ01 2H15 32
IATOM    7MQ-1  C1  0
IATOM    7MQ-1  O1  1
IATOM    7MQ-1  C2  2
IATOM    7MQ-1  C3M 3
IATOM    7MQ-1  C3  4
IATOM    7MQ-1  C4  5
IATOM    7MQ-1  O4  6
IATOM    7MQ-1  C5  7
IATOM    7MQ-1  C6  8
IATOM    7MQ-1  C7  9
IATOM    7MQ-1  C8  10
IATOM    7MQ-1  C9  11
IATOM    7MQ-1  C10 12
IATOM    7MQ-1  C11 13
IATOM    7MQ-1  C12 14
IATOM    7MQ-1  C13 15
IATOM    7MQ-1  C14 16
IATOM    7MQ-1  C15 17
IATOM    7MQ-1 1H3M 18
IATOM    7MQ-1 2H3M 19
IATOM    7MQ-1 3H3M 20
IATOM    7MQ-1  H6  21
IATOM    7MQ-1  H7  22
IATOM    7MQ-1  H8  23
IATOM    7MQ-1  H9  24
IATOM    7MQ-1 1H11 25
IATOM    7MQ-1 2H11 26
IATOM    7MQ-1  H12 27
IATOM    7MQ-1 1H14 28
IATOM    7MQ-1 2H14 29
IATOM    7MQ-1 3H14 30
IATOM    7MQ-1 1H15 31
IATOM    7MQ-1 2H15 32


ATOMNAME 7MQBK    0  C16
ATOMNAME 7MQBK    1  C17
ATOMNAME 7MQBK    2  C18
ATOMNAME 7MQBK    3  C19
ATOMNAME 7MQBK    4  C20
ATOMNAME 7MQBK    5  C21
ATOMNAME 7MQBK    6  C22
ATOMNAME 7MQBK    7  C23
ATOMNAME 7MQBK    8  C24
ATOMNAME 7MQBK    9  C25
ATOMNAME 7MQBK   10  C26
ATOMNAME 7MQBK   11  C27
ATOMNAME 7MQBK   12  C28
ATOMNAME 7MQBK   13  C29
ATOMNAME 7MQBK   14  C30
ATOMNAME 7MQBK   15  C31
ATOMNAME 7MQBK   16  C32
ATOMNAME 7MQBK   17  C33
ATOMNAME 7MQBK   18  C34
ATOMNAME 7MQBK   19  C35
ATOMNAME 7MQBK   20  C36
ATOMNAME 7MQBK   21  C37
ATOMNAME 7MQBK   22  C38
ATOMNAME 7MQBK   23  C39
ATOMNAME 7MQBK   24  C40
ATOMNAME 7MQBK   25  C41
ATOMNAME 7MQBK   26  C42
ATOMNAME 7MQBK   27  C43
ATOMNAME 7MQBK   28  C44
ATOMNAME 7MQBK   29  C45
ATOMNAME 7MQ01    0  C1
ATOMNAME 7MQ01    1  O1
ATOMNAME 7MQ01    2  C2
ATOMNAME 7MQ01    3  C3M
ATOMNAME 7MQ01    4  C3
ATOMNAME 7MQ01    5  C4
ATOMNAME 7MQ01    6  O4
ATOMNAME 7MQ01    7  C5
ATOMNAME 7MQ01    8  C6
ATOMNAME 7MQ01    9  C7
ATOMNAME 7MQ01   10  C8
ATOMNAME 7MQ01   11  C9
ATOMNAME 7MQ01   12  C10
ATOMNAME 7MQ01   13  C11
ATOMNAME 7MQ01   14  C12
ATOMNAME 7MQ01   15  C13
ATOMNAME 7MQ01   16  C14
ATOMNAME 7MQ01   17  C15
ATOMNAME 7MQ01   18 1H3M
ATOMNAME 7MQ01   19 2H3M
ATOMNAME 7MQ01   20 3H3M
ATOMNAME 7MQ01   21  H6
ATOMNAME 7MQ01   22  H7
ATOMNAME 7MQ01   23  H8
ATOMNAME 7MQ01   24  H9
ATOMNAME 7MQ01   25 1H11
ATOMNAME 7MQ01   26 2H11
ATOMNAME 7MQ01   27  H12
ATOMNAME 7MQ01   28 1H14
ATOMNAME 7MQ01   29 2H14
ATOMNAME 7MQ01   30 3H14
ATOMNAME 7MQ01   31 1H15
ATOMNAME 7MQ01   32 2H15
ATOMNAME 7MQ-1    0  C1
ATOMNAME 7MQ-1    1  O1
ATOMNAME 7MQ-1    2  C2
ATOMNAME 7MQ-1    3  C3M
ATOMNAME 7MQ-1    4  C3
ATOMNAME 7MQ-1    5  C4
ATOMNAME 7MQ-1    6  O4
ATOMNAME 7MQ-1    7  C5
ATOMNAME 7MQ-1    8  C6
ATOMNAME 7MQ-1    9  C7
ATOMNAME 7MQ-1   10  C8
ATOMNAME 7MQ-1   11  C9
ATOMNAME 7MQ-1   12  C10
ATOMNAME 7MQ-1   13  C11
ATOMNAME 7MQ-1   14  C12
ATOMNAME 7MQ-1   15  C13
ATOMNAME 7MQ-1   16  C14
ATOMNAME 7MQ-1   17  C15
ATOMNAME 7MQ-1   18 1H3M
ATOMNAME 7MQ-1   19 2H3M
ATOMNAME 7MQ-1   20 3H3M
ATOMNAME 7MQ-1   21  H6
ATOMNAME 7MQ-1   22  H7
ATOMNAME 7MQ-1   23  H8
ATOMNAME 7MQ-1   24  H9
ATOMNAME 7MQ-1   25 1H11
ATOMNAME 7MQ-1   26 2H11
ATOMNAME 7MQ-1   27  H12
ATOMNAME 7MQ-1   28 1H14
ATOMNAME 7MQ-1   29 2H14
ATOMNAME 7MQ-1   30 3H14
ATOMNAME 7MQ-1   31 1H15
ATOMNAME 7MQ-1   32 2H15




PROTON   7MQ01      0
PROTON   7MQ-1      0


PKA      7MQ01      0.0
PKA      7MQ-1      0.0


ELECTRON 7MQ01      0
ELECTRON 7MQ-1      1


EM       7MQ01      0.0
EM       7MQ-1      0.0


RXN      7MQ01      -2.397
RXN      7MQ-1      -13.323


#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  7MQBK  C16 sp3       0     C15 0     C17
CONNECT  7MQBK  C17 sp2       0     C16 0     C18
CONNECT  7MQBK  C18 sp2       0     C17 0     C19 0     C20
CONNECT  7MQBK  C19 sp3       0     C18
CONNECT  7MQBK  C20 sp3       0     C18 0     C21
CONNECT  7MQBK  C21 sp3       0     C20 0     C22
CONNECT  7MQBK  C22 sp2       0     C21 0     C23
CONNECT  7MQBK  C23 sp2       0     C22 0     C24 0     C25
CONNECT  7MQBK  C24 sp3       0     C23
CONNECT  7MQBK  C25 sp3       0     C23 0     C26
CONNECT  7MQBK  C26 sp3       0     C25 0     C27
CONNECT  7MQBK  C27 sp2       0     C26 0     C28
CONNECT  7MQBK  C28 sp2       0     C27 0     C29 0     C30
CONNECT  7MQBK  C29 sp3       0     C28
CONNECT  7MQBK  C30 sp3       0     C28 0     C31
CONNECT  7MQBK  C31 sp3       0     C30 0     C32
CONNECT  7MQBK  C32 sp2       0     C31 0     C33
CONNECT  7MQBK  C33 sp2       0     C32 0     C34 0     C35
CONNECT  7MQBK  C34 sp3       0     C33
CONNECT  7MQBK  C35 sp3       0     C33 0     C36
CONNECT  7MQBK  C36 sp3       0     C35 0     C37
CONNECT  7MQBK  C37 sp2       0     C36 0     C38
CONNECT  7MQBK  C38 sp2       0     C37 0     C39 0     C40
CONNECT  7MQBK  C39 sp3       0     C38
CONNECT  7MQBK  C40 sp3       0     C38 0     C41
CONNECT  7MQBK  C41 sp3       0     C40 0     C42
CONNECT  7MQBK  C42 sp2       0     C41 0     C43
CONNECT  7MQBK  C43 sp2       0     C42 0     C44 0     C45
CONNECT  7MQBK  C44 sp3       0     C43
CONNECT  7MQBK  C45 sp3       0     C43
CONNECT  7MQ01  C1  sp2       0     O1  0     C2  0     C10
CONNECT  7MQ01  O1  s         0     C1
CONNECT  7MQ01  C2  sp2       0     C1  0     C11 0     C3
CONNECT  7MQ01  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M
CONNECT  7MQ01  C3  sp2       0     C2  0     C3M 0     C4
CONNECT  7MQ01  C4  sp2       0     C3  0     O4  0     C5
CONNECT  7MQ01  O4  s         0     C4
CONNECT  7MQ01  C5  sp2       0     C4  0     C6  0     C10
CONNECT  7MQ01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  7MQ01  C7  sp2       0     C6  0     C8  0     H7
CONNECT  7MQ01  C8  sp2       0     C7  0     C9  0     H8
CONNECT  7MQ01  C9  sp2       0     C8  0     C10 0     H9
CONNECT  7MQ01  C10 sp2       0     C1  0     C5  0     C9
CONNECT  7MQ01  C11 sp3       0     C2  0     C12 0    1H11 0    2H11
CONNECT  7MQ01  C12 sp2       0     C11 0     C13 0     H12
CONNECT  7MQ01  C13 sp2       0     C12 0     C14 0     C15
CONNECT  7MQ01  C14 sp3       0     C13 0    1H14 0    2H14 0    3H14
CONNECT  7MQ01  C15 sp3       0     C13 0     C16 0    1H15 0    2H15
CONNECT  7MQ01 1H3M s         0     C3M
CONNECT  7MQ01 2H3M s         0     C3M
CONNECT  7MQ01 3H3M s         0     C3M
CONNECT  7MQ01  H6  s         0     C6
CONNECT  7MQ01  H7  s         0     C7
CONNECT  7MQ01  H8  s         0     C8
CONNECT  7MQ01  H9  s         0     C9
CONNECT  7MQ01 1H11 s         0     C11
CONNECT  7MQ01 2H11 s         0     C11
CONNECT  7MQ01  H12 s         0     C12
CONNECT  7MQ01 1H14 s         0     C14
CONNECT  7MQ01 2H14 s         0     C14
CONNECT  7MQ01 3H14 s         0     C14
CONNECT  7MQ01 1H15 s         0     C15
CONNECT  7MQ01 2H15 s         0     C15
CONNECT  7MQ-1  C1  sp2       0     O1  0     C2  0     C10
CONNECT  7MQ-1  O1  s         0     C1
CONNECT  7MQ-1  C2  sp2       0     C1  0     C11 0     C3
CONNECT  7MQ-1  C3M sp3       0     C3  0    1H3M 0    2H3M 0    3H3M
CONNECT  7MQ-1  C3  sp2       0     C2  0     C3M 0     C4
CONNECT  7MQ-1  C4  sp2       0     C3  0     O4  0     C5
CONNECT  7MQ-1  O4  s         0     C4
CONNECT  7MQ-1  C5  sp2       0     C4  0     C6  0     C10
CONNECT  7MQ-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  7MQ-1  C7  sp2       0     C6  0     C8  0     H7
CONNECT  7MQ-1  C8  sp2       0     C7  0     C9  0     H8
CONNECT  7MQ-1  C9  sp2       0     C8  0     C10 0     H9
CONNECT  7MQ-1  C10 sp2       0     C1  0     C5  0     C9
CONNECT  7MQ-1  C11 sp3       0     C2  0     C12 0    1H11 0    2H11
CONNECT  7MQ-1  C12 sp2       0     C11 0     C13 0     H12
CONNECT  7MQ-1  C13 sp2       0     C12 0     C14 0     C15
CONNECT  7MQ-1  C14 sp3       0     C13 0    1H14 0    2H14 0    3H14
CONNECT  7MQ-1  C15 sp3       0     C13 0     C16 0    1H15 0    2H15
CONNECT  7MQ-1 1H3M s         0     C3M
CONNECT  7MQ-1 2H3M s         0     C3M
CONNECT  7MQ-1 3H3M s         0     C3M
CONNECT  7MQ-1  H6  s         0     C6
CONNECT  7MQ-1  H7  s         0     C7
CONNECT  7MQ-1  H8  s         0     C8
CONNECT  7MQ-1  H9  s         0     C9
CONNECT  7MQ-1 1H11 s         0     C11
CONNECT  7MQ-1 2H11 s         0     C11
CONNECT  7MQ-1  H12 s         0     C12
CONNECT  7MQ-1 1H14 s         0     C14
CONNECT  7MQ-1 2H14 s         0     C14
CONNECT  7MQ-1 3H14 s         0     C14
CONNECT  7MQ-1 1H15 s         0     C15
CONNECT  7MQ-1 2H15 s         0     C15

RADIUS   7MQ   C16  1.800000
RADIUS   7MQ   C17  1.800000
RADIUS   7MQ   C18  1.800000
RADIUS   7MQ   C19  1.800000
RADIUS   7MQ   C20  1.800000
RADIUS   7MQ   C21  1.800000
RADIUS   7MQ   C22  1.800000
RADIUS   7MQ   C23  1.800000
RADIUS   7MQ   C24  1.800000
RADIUS   7MQ   C25  1.800000
RADIUS   7MQ   C26  1.800000
RADIUS   7MQ   C27  1.800000
RADIUS   7MQ   C28  1.800000
RADIUS   7MQ   C29  1.800000
RADIUS   7MQ   C30  1.800000
RADIUS   7MQ   C31  1.800000
RADIUS   7MQ   C32  1.800000
RADIUS   7MQ   C33  1.800000
RADIUS   7MQ   C34  1.800000
RADIUS   7MQ   C35  1.800000
RADIUS   7MQ   C36  1.800000
RADIUS   7MQ   C37  1.800000
RADIUS   7MQ   C38  1.800000
RADIUS   7MQ   C39  1.800000
RADIUS   7MQ   C40  1.800000
RADIUS   7MQ   C41  1.800000
RADIUS   7MQ   C42  1.800000
RADIUS   7MQ   C43  1.800000
RADIUS   7MQ   C44  1.800000
RADIUS   7MQ   C45  1.800000
RADIUS   7MQ   C1   1.800000
RADIUS   7MQ   O1   1.600000
RADIUS   7MQ   C2   1.800000
RADIUS   7MQ   C3M  1.800000
RADIUS   7MQ   C3   1.800000
RADIUS   7MQ   C4   1.800000
RADIUS   7MQ   O4   1.600000
RADIUS   7MQ   C5   1.800000
RADIUS   7MQ   C6   1.800000
RADIUS   7MQ   C7   1.800000
RADIUS   7MQ   C8   1.800000
RADIUS   7MQ   C9   1.800000
RADIUS   7MQ   C10  1.800000
RADIUS   7MQ   C11  1.800000
RADIUS   7MQ   C12  1.800000
RADIUS   7MQ   C13  1.800000
RADIUS   7MQ   C14  1.800000
RADIUS   7MQ   C15  1.800000
RADIUS   7MQ   1H3M 1.200000
RADIUS   7MQ   2H3M 1.200000
RADIUS   7MQ   3H3M 1.200000
RADIUS   7MQ   H6   1.200000
RADIUS   7MQ   H7   1.200000
RADIUS   7MQ   H8   1.200000
RADIUS   7MQ   H9   1.200000
RADIUS   7MQ   1H11 1.200000
RADIUS   7MQ   2H11 1.200000
RADIUS   7MQ   H12  1.200000
RADIUS   7MQ   1H14 1.200000
RADIUS   7MQ   2H14 1.200000
RADIUS   7MQ   3H14 1.200000
RADIUS   7MQ   1H15 1.200000
RADIUS   7MQ   2H15 1.200000


CHARGE   7MQBK C16  0.000
CHARGE   7MQBK C17  0.000
CHARGE   7MQBK C18  0.000
CHARGE   7MQBK C19  0.000
CHARGE   7MQBK C20  0.000
CHARGE   7MQBK C21  0.000
CHARGE   7MQBK C22  0.000
CHARGE   7MQBK C23  0.000
CHARGE   7MQBK C24  0.000
CHARGE   7MQBK C25  0.000
CHARGE   7MQBK C26  0.000
CHARGE   7MQBK C27  0.000
CHARGE   7MQBK C28  0.000
CHARGE   7MQBK C29  0.000
CHARGE   7MQBK C30  0.000
CHARGE   7MQBK C31  0.000
CHARGE   7MQBK C32  0.000
CHARGE   7MQBK C33  0.000
CHARGE   7MQBK C34  0.000
CHARGE   7MQBK C35  0.000
CHARGE   7MQBK C36  0.000
CHARGE   7MQBK C37  0.000
CHARGE   7MQBK C38  0.000
CHARGE   7MQBK C39  0.000
CHARGE   7MQBK C40  0.000
CHARGE   7MQBK C41  0.000
CHARGE   7MQBK C42  0.000
CHARGE   7MQBK C43  0.000
CHARGE   7MQBK C44  0.000
CHARGE   7MQBK C45  0.000
CHARGE   7MQ01 C1   0.650
CHARGE   7MQ01 O1   -0.554
CHARGE   7MQ01 C2   -0.190
CHARGE   7MQ01 C3M  0.096
CHARGE   7MQ01 C3   -0.162
CHARGE   7MQ01 C4   0.648
CHARGE   7MQ01 O4   -0.578
CHARGE   7MQ01 C5   -0.120
CHARGE   7MQ01 C6   0.000
CHARGE   7MQ01 C7   -0.123
CHARGE   7MQ01 C8   -0.102
CHARGE   7MQ01 C9   -0.012
CHARGE   7MQ01 C10  -0.131
CHARGE   7MQ01 C11  0.257
CHARGE   7MQ01 C12  -0.378
CHARGE   7MQ01 C13  0.108
CHARGE   7MQ01 C14  0.013
CHARGE   7MQ01 C15  -0.298
CHARGE   7MQ01 1H3M 0.014
CHARGE   7MQ01 2H3M 0.014
CHARGE   7MQ01 3H3M 0.014
CHARGE   7MQ01 H6   0.090
CHARGE   7MQ01 H7   0.117
CHARGE   7MQ01 H8   0.117
CHARGE   7MQ01 H9   0.088
CHARGE   7MQ01 1H11 -0.012
CHARGE   7MQ01 2H11 -0.012
CHARGE   7MQ01 H12  0.134
CHARGE   7MQ01 1H14 0.016
CHARGE   7MQ01 2H14 0.016
CHARGE   7MQ01 3H14 0.016
CHARGE   7MQ01 1H15 0.132
CHARGE   7MQ01 2H15 0.132
CHARGE   7MQ-1 C1   0.452
CHARGE   7MQ-1 O1   -0.652
CHARGE   7MQ-1 C2   -0.218
CHARGE   7MQ-1 C3M  0.259
CHARGE   7MQ-1 C3   -0.219
CHARGE   7MQ-1 C4   0.430
CHARGE   7MQ-1 O4   -0.684
CHARGE   7MQ-1 C5   -0.049
CHARGE   7MQ-1 C6   -0.007
CHARGE   7MQ-1 C7   -0.193
CHARGE   7MQ-1 C8   -0.167
CHARGE   7MQ-1 C9   -0.015
CHARGE   7MQ-1 C10  -0.081
CHARGE   7MQ-1 C11  0.356
CHARGE   7MQ-1 C12  -0.379
CHARGE   7MQ-1 C13  0.085
CHARGE   7MQ-1 C14  0.063
CHARGE   7MQ-1 C15  -0.277
CHARGE   7MQ-1 1H3M -0.053
CHARGE   7MQ-1 2H3M -0.053
CHARGE   7MQ-1 3H3M -0.053
CHARGE   7MQ-1 H6   0.058
CHARGE   7MQ-1 H7   0.088
CHARGE   7MQ-1 H8   0.086
CHARGE   7MQ-1 H9   0.055
CHARGE   7MQ-1 1H11 -0.071
CHARGE   7MQ-1 2H11 -0.071
CHARGE   7MQ-1 H12  0.146
CHARGE   7MQ-1 1H14 -0.010
CHARGE   7MQ-1 2H14 -0.010
CHARGE   7MQ-1 3H14 -0.010
CHARGE   7MQ-1 1H15 0.097
CHARGE   7MQ-1 2H15 0.097
